Mercurial > repos > recetox > matchms_split
view test-data/similarity/spec2vec/inp_filtered_library.msp @ 4:0cf68b536cd1 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author | recetox |
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date | Tue, 27 Jun 2023 14:25:30 +0000 |
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SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C20H12 INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Perylene RETENTION_TIME: None RETENTION_INDEX: 2886.9 PRECURSOR_MZ: 252.09323 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 251.08595400000002 NUM PEAKS: 3 250.07765 0.3282529462971431 252.09323 1.0 "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False" 253.09656 0.20573802940517583 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H10 INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Phenanthrene RETENTION_TIME: None RETENTION_INDEX: 1832.9 PRECURSOR_MZ: 178.0775 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 177.070224 NUM PEAKS: 5 152.0619 0.1657993569424221 176.062 0.24558560966311757 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" 177.06982 0.12764433529926775 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" 178.0775 1.0 "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False" 179.08078 0.16394988149600653 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H10 INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Anthracene RETENTION_TIME: None RETENTION_INDEX: 1844.4 PRECURSOR_MZ: 178.07754 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 177.070264 NUM PEAKS: 5 152.06195 0.12450313104470498 176.06204 0.23295403420236208 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" 177.06984 0.1074344883724439 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" 178.07754 1.0 "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False" 179.08081 0.1616741186784917 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H10 INCHIKEY: CWRYPZZKDGJXCA-UHFFFAOYSA-N SMILES: C1CC2=C3C1=CC=CC3=CC=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Acenaphthene RETENTION_TIME: None RETENTION_INDEX: 1528.3 PRECURSOR_MZ: 154.07741 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 153.070134 NUM PEAKS: 4 151.05418 0.10238389021994407 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" 152.06194 0.4817565861859871 153.06969 1.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07741 0.6474388804646675 "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C16H10 INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Fluoranthene RETENTION_TIME: None RETENTION_INDEX: 2102.7 PRECURSOR_MZ: 202.07756 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 201.07028400000002 NUM PEAKS: 4 200.06207 0.24171329687810797 201.06982 0.13619007851249254 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" 202.07756 1.0 "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False" 203.08084 0.16991400002073 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C16H10 INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Pyrene RETENTION_TIME: None RETENTION_INDEX: 2154.5 PRECURSOR_MZ: 202.07759 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 201.070314 NUM PEAKS: 4 200.06209 0.24586618300447716 201.06982 0.1593118347095168 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" 202.07759 1.0 "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False" 203.08086 0.1674850452279656 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C18H14 INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: para-Terphenyl RETENTION_TIME: None RETENTION_INDEX: 2207.5 PRECURSOR_MZ: 230.10886 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 229.101584 NUM PEAKS: 4 228.09344 0.16129127823859243 229.10123 0.10012953564818355 230.10886 1.0 "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False" 231.11214 0.19770625648125417 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C16H10S INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Benzo[b]naphtho[2,1-d]thiophene RETENTION_TIME: None RETENTION_INDEX: 2419.3 PRECURSOR_MZ: 234.04965 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 233.04237400000002 NUM PEAKS: 4 189.06969 0.1029349456483978 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" 232.03409 0.17475480813114683 234.04965 1.0 "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False" 235.05304 0.1647495902683453 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C17H12 INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,3-Benzofluorene RETENTION_TIME: None RETENTION_INDEX: 2257.5 PRECURSOR_MZ: 216.09326 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 215.085984 NUM PEAKS: 4 213.0699 0.22244694695658634 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" 215.0855 1.0 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" 216.09326 0.6974772806686899 "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False" 217.09671 0.12220702861686526 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C20H12 INCHIKEY: FTOVXSOBNPWTSH-UHFFFAOYSA-N SMILES: C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Benzofluoranthene RETENTION_TIME: None RETENTION_INDEX: 2770.0 PRECURSOR_MZ: 252.09328 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 251.086004 NUM PEAKS: 3 250.07774 0.16408889585996975 252.09328 1.0 "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False" 253.0966 0.21782901689787487 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C20H12 INCHIKEY: HAXBIWFMXWRORI-UHFFFAOYSA-N SMILES: C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Benzo(k)fluoranthene RETENTION_TIME: None RETENTION_INDEX: 2777.2 PRECURSOR_MZ: 252.09329 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 251.086014 NUM PEAKS: 3 250.07776 0.2373279132072469 252.09329 1.0 "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False" 253.09663 0.22118424891906946 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C22H12 INCHIKEY: SXQBHARYMNFBPS-UHFFFAOYSA-N SMILES: C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Indeno[1,2,3-cd]pyrene RETENTION_TIME: None RETENTION_INDEX: 3177.0 PRECURSOR_MZ: 276.09332 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 275.086044 NUM PEAKS: 3 274.07782 0.1848049460710129 276.09332 1.0 "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False" 277.09662 0.23443844640251768 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C22H14 INCHIKEY: LHRCREOYAASXPZ-UHFFFAOYSA-N SMILES: C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Dibenzanthracene RETENTION_TIME: None RETENTION_INDEX: 3190.5 PRECURSOR_MZ: 278.10898 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 277.101704 NUM PEAKS: 3 276.09341 0.14738610147244272 278.10898 1.0 "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False" 279.11237 0.23543160277239075 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H9Cl5O INCHIKEY: UOAMTSKGCBMZTC-UHFFFAOYSA-N SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Dicofol RETENTION_TIME: None RETENTION_INDEX: 2379.7 PRECURSOR_MZ: 360.62118 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 359.613904 NUM PEAKS: 7 75.02293 0.12994231777661247 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" 138.99445 0.4297087286075225 "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True" 140.9915 0.24845306764551653 163.05411 0.1322972779711112 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" 199.03062 0.14037278924536398 "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True" 251.00234 1.0 "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True" 252.99939 0.6253229727797112 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C13H10O INCHIKEY: RWCCWEUUXYIKHB-UHFFFAOYSA-N SMILES: O=C(C1=CC=CC=C1)C1=CC=CC=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Benzophenone RETENTION_TIME: None RETENTION_INDEX: 1659.6 PRECURSOR_MZ: 182.07237 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 181.06509400000002 NUM PEAKS: 5 77.03854 0.5977960128191091 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 95.04913 0.15671766719607563 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" 105.03347 1.0 "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" 181.06461 0.5904672143379225 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" 182.07237 0.6576681937374738 "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H12O INCHIKEY: WXPWZZHELZEVPO-UHFFFAOYSA-N SMILES: CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 4-Methylbenzophenone RETENTION_TIME: None RETENTION_INDEX: 1786.6 PRECURSOR_MZ: 196.08788 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 195.08060400000002 NUM PEAKS: 6 77.03848 0.13951122747024472 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 91.05412 0.3212464408280555 "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" 105.03339 0.15718655223648126 "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" 119.04899 1.0 "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True" 181.06439 0.596836383968807 "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True" 196.08788 0.1726476214143585 "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C6H3Br3O INCHIKEY: BSWWXRFVMJHFBN-UHFFFAOYSA-N SMILES: OC1=C(Br)C=C(Br)C=C1Br AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,4,6-Tribromophenol RETENTION_TIME: None RETENTION_INDEX: 1677.9 PRECURSOR_MZ: 327.77258 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 326.765304 NUM PEAKS: 13 91.05424 0.12901407531457712 93.0699 0.39657558528477704 107.0855 0.13358718047226248 140.93335 0.3495021204196636 "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br" 142.93132 0.33903574676003734 220.85945 0.10965662403082953 "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2" 222.85744 0.1729354647790803 249.84448 0.16940514033039683 251.84236 0.10406595476734717 327.77258 0.32630136214157196 "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False" 329.77054 1.0 331.76843 0.9368398256197722 333.76639 0.3088559227125945 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C6H4Cl2N2O2 INCHIKEY: BIXZHMJUSMUDOQ-UHFFFAOYSA-N SMILES: NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,6-Dichloro-4-nitroaniline RETENTION_TIME: None RETENTION_INDEX: 1755.7 PRECURSOR_MZ: 205.96413 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 204.95685400000002 NUM PEAKS: 17 72.98383 0.1138224732877912 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" 81.0698 0.15770056051847958 96.98386 0.368135838150289 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" 113.13227 0.10627955859169733 123.9947 0.6418374496409178 "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True" 125.99171 0.23429015589420213 132.96051 0.1574597127342792 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" 134.95746 0.11198327202662463 147.97133 0.22133911368015413 "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N" 149.96834 0.158116570327553 159.97116 0.23778244876510773 "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True" 161.96817 0.12724426344368542 169.10082 0.1908937642319145 175.9661 1.0 "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False" 177.96314 0.5540265370467683 205.96413 0.5544425468558416 "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False" 207.96118 0.35856761254160097 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C15H12 INCHIKEY: DOWJXOHBNXRUOD-UHFFFAOYSA-N SMILES: CC1=C2C=CC3=CC=CC=C3C2=CC=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 1-Methylphenanthrene RETENTION_TIME: None RETENTION_INDEX: 1967.3 PRECURSOR_MZ: 192.09314 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 191.08586400000002 NUM PEAKS: 6 165.06982 0.19283412821144894 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 189.06987 0.4226930634367428 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" 190.07762 0.24139300375152878 191.0854 0.8124474980164376 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" 192.09314 1.0 "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False" 193.09648 0.15084141884356528 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H7Cl3O2 INCHIKEY: XEFQLINVKFYRCS-UHFFFAOYSA-N SMILES: OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Triclosan RETENTION_TIME: None RETENTION_INDEX: 2122.8 PRECURSOR_MZ: 287.95074 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 286.943464 NUM PEAKS: 24 73.04685 0.15816850513503233 74.01516 0.1252852795739825 "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" 75.02615 0.14224039558767593 79.0543 0.12675922403955878 "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True" 85.99185 0.16914225941422595 87.04412 0.12811905667554202 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" 108.98403 0.1194370483073412 "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True" 113.98679 0.16752567516165842 114.99461 0.2743723849372385 "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO" 145.96848 0.44968619246861924 147.96553 0.3611449220235831 155.04933 0.1308672499049068 "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O" 189.01002 0.12139596804868771 "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO" 218.01298 0.7255135032331685 219.01636 0.12110117915557246 220.01001 0.299201217192849 251.97409 0.16856219094712818 252.98207 0.26340813997717766 "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True" 253.97113 0.12531380753138074 254.97897 0.18220806390262456 287.95074 1.0 "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False" 289.94778 0.9450076074553062 290.95123 0.14381894256371244 291.94488 0.24106124001521492 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C13H11N3O INCHIKEY: MCPKSFINULVDNX-UHFFFAOYSA-N SMILES: CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Drometrizole RETENTION_TIME: None RETENTION_INDEX: 2085.6 PRECURSOR_MZ: 225.0898 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 224.082524 NUM PEAKS: 7 154.06519 0.12029637550824271 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" 167.07303 0.10978550169456537 168.08078 0.21080630178661167 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" 196.07574 0.12338601742449751 "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO" 224.08197 0.10177629029774606 "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O" 225.0898 1.0 "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False" 226.09306 0.15135353726774808 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C18H22O INCHIKEY: HEOCBCNFKCOKBX-SDNWHVSQSA-N SMILES: CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Enzacamene RETENTION_TIME: None RETENTION_INDEX: 2079.0 PRECURSOR_MZ: 254.16666 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 253.15938400000002 NUM PEAKS: 47 77.03863 0.10750379130130198 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" 79.0543 0.12754096794608988 "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True" 91.05433 0.26903710897851796 "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" 93.07002 0.14613526089327436 "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True" 95.08562 0.1446684949827451 "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True" 105.06999 0.4102984082505085 "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True" 106.0778 0.1765154259193657 "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False" 108.09341 0.11665266903631291 "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False" 115.05432 0.5723412131368093 "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True" 116.06212 0.13786405448328842 "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False" 117.06991 0.10415630112286205 "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True" 119.08562 0.138090935506084 "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True" 128.06213 1.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.06993 0.39532227056159025 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 141.06995 0.4838994081191563 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 142.07779 0.2048178384209081 143.0856 0.4794692576214112 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" 144.08899 0.10577233086417788 145.06488 0.1487065791516242 "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True" 148.0883 0.1420135889791548 149.09615 0.2396460656044389 "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True" 152.06206 0.15114853542329232 153.0699 0.23051509952912236 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07773 0.16321701368848837 155.08554 0.9447285985519418 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 156.08894 0.1968252578283904 157.06482 0.42341969406885244 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" 165.06993 0.23625877173778922 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 167.08554 0.1359455167115785 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" 168.09334 0.17194198214406547 169.10121 0.7571218749129295 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" 170.10907 0.39231510191734364 171.08046 0.3553573774145912 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O" 172.0883 0.19704815848236498 181.10112 0.15646829835252535 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" 183.11685 0.5642292214796623 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" 184.12019 0.15269888907906207 196.12472 0.12664140459254955 197.09608 0.16433549732718233 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" 198.14032 0.13762125198520894 211.11182 0.14884390187594781 "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True" 211.14821 0.559430886865977 "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True" 212.11972 0.17141458327528628 226.17166 0.20477604454828785 239.14314 0.5064223250926431 "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True" 254.16666 0.7362627521066102 "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False" 255.16995 0.14387640158737108 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C20H24ClN3O INCHIKEY: UWSMKYBKUPAEJQ-UHFFFAOYSA-N SMILES: CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol RETENTION_TIME: None RETENTION_INDEX: 2652.8 PRECURSOR_MZ: 357.16022 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 356.152944 NUM PEAKS: 5 286.07428 0.15667368831992712 "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True" 342.13669 1.0 "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True" 343.14023 0.1996039136905972 344.13367 0.3198490480102153 357.16022 0.159671581823949 "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C20H25N3O INCHIKEY: IYAZLDLPUNDVAG-UHFFFAOYSA-N SMILES: CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Octrizole RETENTION_TIME: None RETENTION_INDEX: 2571.9 PRECURSOR_MZ: 323.19928 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 322.192004 NUM PEAKS: 2 252.11322 1.0 "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True" 253.11659 0.1670269056972615 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl4O INCHIKEY: PDMFRPIFZAKMLH-UHFFFAOYSA-N SMILES: ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 1,2,7,9-Tetrachlorodibenzofuran RETENTION_TIME: None RETENTION_INDEX: 2336.9 PRECURSOR_MZ: 303.90103 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 302.893754 NUM PEAKS: 8 170.99954 0.19919000508114892 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" 240.93722 0.29709477837223897 "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3" 242.93437 0.2828107720357474 303.90103 0.7789640433989897 "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False" 304.90427 0.10288131033864363 305.8981 1.0 306.90143 0.12576441402397107 307.89508 0.46875093403473117 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H3Cl7 INCHIKEY: PYZHTHZEHQHHEN-UHFFFAOYSA-N SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,2',3,4,5,5',6-Heptachlorobiphenyl RETENTION_TIME: None RETENTION_INDEX: 2425.2 PRECURSOR_MZ: 391.80484 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 390.797564 NUM PEAKS: 21 125.96446 0.11282658898725292 126.96298 0.1199426027777634 160.93324 0.13390558087955035 161.93175 0.23494918241727158 162.93025 0.12158276979540167 251.92938 0.35280837640712015 253.92644 0.3996574793168213 255.92352 0.1306959585663802 321.86697 0.491777606459947 323.86395 1.0 325.86102 0.6214128891947315 327.85797 0.19367768217322992 356.83582 0.224406237118825 "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" 358.83295 0.47524141154394733 360.82993 0.37889927718822597 362.827 0.10215084362533826 391.80484 0.3062645411757807 "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False" 393.80176 0.7375525810640907 395.7988 0.7633709830136646 397.79581 0.39858128139988513 399.79297 0.12039964195723148 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H7Cl3 INCHIKEY: IHIDFKLAWYPTKB-UHFFFAOYSA-N SMILES: C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,4,6-Trichlorobiphenyl RETENTION_TIME: None RETENTION_INDEX: 1796.7 PRECURSOR_MZ: 255.96082 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 254.95354400000002 NUM PEAKS: 11 150.04637 0.22973341862993868 151.05412 0.1124176398547218 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" 186.02303 0.7829112525582804 187.02635 0.10474341635793466 188.02004 0.25713584178008586 220.99202 0.10210375606350011 "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True" 255.96082 1.0 "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False" 256.9642 0.14152387093300553 257.95782 0.9481686568268648 258.96121 0.12526467156016707 259.9549 0.30203451651377566 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H2Cl8 INCHIKEY: HHXNVASVVVNNDG-UHFFFAOYSA-N SMILES: C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,2',3,3',4,5',6,6'-Octachlorobiphenyl RETENTION_TIME: None RETENTION_INDEX: 2473.0 PRECURSOR_MZ: 425.76611 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 424.75883400000004 NUM PEAKS: 32 143.94353 0.19917683692724733 155.08545 0.17406773422757627 165.06982 0.11842331263254445 167.08545 0.10563069247352032 169.10109 0.4058375056230976 177.91374 0.15695306977314818 179.9108 0.2274249426005877 181.10103 0.10125548434588039 183.11674 0.29783547254467807 190.1676 0.4896651847005007 197.13242 0.11088573281376884 199.14803 0.18079266689645906 214.87974 0.10051352756632334 225.16374 0.2224999853945516 226.16644 0.15015978360567625 281.22656 0.11646851941648312 285.89044 0.19120109365597743 287.88751 0.2607399704385724 289.88458 0.12792737002611454 309.2576 0.2491695342030391 337.289 0.11788583213081807 355.82809 0.28559376989992347 357.82507 0.5160099083362057 359.82217 0.3801103003464412 361.81924 0.10720983355630985 365.3201 0.16967091003627993 425.76611 0.10762696516308444 "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False" 427.76276 0.8192248596416407 428.76608 0.11426543357734169 429.75974 1.0 431.75684 0.6385268360509204 433.7536 0.14203798585024158 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10Cl12 INCHIKEY: GVYLCNUFSHDAAW-UHFFFAOYSA-N SMILES: C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Mirex RETENTION_TIME: None RETENTION_INDEX: 2586.7 PRECURSOR_MZ: 512.64551 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 511.63823399999995 NUM PEAKS: 10 234.84367 0.43369352460900384 236.84068 0.6650499295086983 238.83771 0.44043433768188295 240.83473 0.13064329351758183 269.81265 0.5226724328502642 271.80963 1.0 273.80661 0.7510671782837015 275.80356 0.33307352323284967 331.80939 0.1291652453726816 333.80643 0.10356789930065016 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C6H6Cl6 INCHIKEY: JLYXXMFPNIAWKQ-CDRYSYESSA-N SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: beta-Hexachlorocyclohexane RETENTION_TIME: None RETENTION_INDEX: 1775.6 PRECURSOR_MZ: 271.0274 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 270.020124 NUM PEAKS: 15 82.94498 0.12358550079761353 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" 84.98396 0.16178388108625344 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" 86.99962 0.10403278897407038 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" 108.96066 0.32232231081818785 "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" 110.95768 0.2529851482736695 145.96838 0.1612639644827754 146.9762 0.10685685304298619 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" 147.96541 0.10292187634679262 172.96669 0.1162758131348273 180.93718 1.0 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" 182.93419 0.970081435279627 184.93121 0.31443599291954033 216.91392 0.3749595571839558 "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" 218.91092 0.48447220719713485 220.90796 0.24157583949292516 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C6H6Cl6 INCHIKEY: JLYXXMFPNIAWKQ-SHFUYGGZSA-N SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: alpha-1,2,3,4,5,6-Hexachlorocyclohexane RETENTION_TIME: None RETENTION_INDEX: 1732.4 PRECURSOR_MZ: 281.05096 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 280.043684 NUM PEAKS: 12 84.98394 0.11674729921669122 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" 108.96063 0.16541309679560318 "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" 110.95766 0.14710256941891034 145.96834 0.14364803519859948 147.96538 0.10023135935718985 172.96664 0.10793759803436878 180.93713 1.0 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" 182.93413 0.9569332500243296 184.93117 0.30277119313032647 216.91385 0.2545604316360098 "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" 218.91086 0.3215038755594743 220.9079 0.16083102367457688 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C6H6Cl6 INCHIKEY: JLYXXMFPNIAWKQ-GNIYUCBRSA-N SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Lindane RETENTION_TIME: None RETENTION_INDEX: 1798.0 PRECURSOR_MZ: 281.05078 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 280.043504 NUM PEAKS: 13 84.98393 0.12743808552662747 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" 108.96062 0.204934009242788 "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" 110.95764 0.1805441408131234 145.96832 0.1555417745473629 146.97615 0.10705343847465693 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" 147.96536 0.10372616589365341 172.96664 0.10761468791065139 180.93712 1.0 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" 182.93411 0.9626849076540578 184.93114 0.3142059273939285 216.91383 0.2599034801934369 "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" 218.91086 0.340640567260198 220.9079 0.16171462447585847 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C6H6Cl6 INCHIKEY: JLYXXMFPNIAWKQ-GPIVLXJGSA-N SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: delta-Hexachlorocyclohexane RETENTION_TIME: None RETENTION_INDEX: 1842.6 PRECURSOR_MZ: 281.05093 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 280.043654 NUM PEAKS: 11 84.98393 0.13729176478711852 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" 108.96062 0.21056893250811184 "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" 110.95763 0.1600108917772944 145.96832 0.14426211140229678 147.96533 0.10273773160498025 180.93712 1.0 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" 182.93413 0.9922244956853058 184.93115 0.3100645363861578 216.91385 0.308632580354543 "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" 218.91084 0.3884841603462439 220.9079 0.1853256752152787 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C6H6Cl6 INCHIKEY: JLYXXMFPNIAWKQ-DCLYFUHFSA-N SMILES: Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: epsilon-Hexachlorocyclohexane RETENTION_TIME: None RETENTION_INDEX: 1865.9 PRECURSOR_MZ: 281.05087 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 280.043594 NUM PEAKS: 12 84.98395 0.11514677109813332 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" 108.96065 0.15902631880748616 "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" 110.95767 0.13881215139284905 145.96837 0.17433819772737866 147.96539 0.1158377700799888 172.96669 0.12468671727985782 180.93716 1.0 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" 182.93417 0.9604029329413964 184.9312 0.3096467440121301 216.9139 0.19383878522112022 "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" 218.91093 0.24660810379845877 220.90796 0.1192696278694617 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C6HCl5 INCHIKEY: CEOCDNVZRAIOQZ-UHFFFAOYSA-N SMILES: ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Pentachlorobenzene RETENTION_TIME: None RETENTION_INDEX: 1554.6 PRECURSOR_MZ: 247.85138 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 246.84410400000002 NUM PEAKS: 7 107.97605 0.12669927202096 214.87953 0.12106185804651452 242.88576 0.10591030358100334 247.85138 0.624426461427925 "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False" 249.84834 1.0 251.84531 0.6362565602567671 253.84238 0.2065958379626832 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C6Cl6 INCHIKEY: CKAPSXZOOQJIBF-UHFFFAOYSA-N SMILES: ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Hexachlorobenzene RETENTION_TIME: None RETENTION_INDEX: 1744.5 PRECURSOR_MZ: 281.81253 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 280.805254 NUM PEAKS: 13 141.9371 0.2369626242602266 143.93411 0.14496105624974515 176.90585 0.10266443391796096 "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3" 178.90289 0.10278381055486786 211.87474 0.1600980795817937 213.87176 0.19777157033881917 246.84361 0.17558165690825692 "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True" 248.84064 0.2867803035784051 250.83769 0.1798511968576649 281.81253 0.5143492690729664 "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False" 283.80948 1.0 285.80646 0.7967881436308124 287.8035 0.34329247999536966 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H8Cl4 INCHIKEY: ZDYJWDIWLRZXDB-UHFFFAOYSA-N SMILES: ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,4'-Dichlorodiphenyldichloroethylene RETENTION_TIME: None RETENTION_INDEX: 2107.7 PRECURSOR_MZ: 315.93729 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 314.930014 NUM PEAKS: 8 176.0619 0.256180944368024 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" 210.02303 0.11865352352312271 245.99974 1.0 247.00301 0.15529878980233494 247.99667 0.6509146315878063 249.99373 0.10951290221335282 315.93729 0.1631848677457494 "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False" 317.9343 0.2064044831477943 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H10Cl4 INCHIKEY: JWBOIMRXGHLCPP-UHFFFAOYSA-N SMILES: ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,4'-Dichlorodiphenyldichloroethane RETENTION_TIME: None RETENTION_INDEX: 2185.6 PRECURSOR_MZ: 301.05832 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 300.051044 NUM PEAKS: 9 165.06973 0.584350598804732 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 176.0619 0.1298604133102326 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" 199.03073 0.2838833840803587 "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" 200.0386 0.19955104110719868 201.02777 0.12001706628696929 "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2" 212.03862 0.12325646716197533 235.00748 1.0 "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" 236.01079 0.11034039904287411 237.00444 0.6310846305365071 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H9Cl5 INCHIKEY: CVUGPAFCQJIYDT-UHFFFAOYSA-N SMILES: ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,4'-Dichlorodiphenyltrichloroethane RETENTION_TIME: None RETENTION_INDEX: 2336.2 PRECURSOR_MZ: 321.92813 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 320.920854 NUM PEAKS: 11 165.06979 0.5551509838832829 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 176.06195 0.14979188815851882 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" 199.03081 0.17841016698884507 "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" 200.03867 0.15635927820898882 212.0387 0.18236225921782026 235.00755 1.0 "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" 236.01086 0.13846487141545197 237.00452 0.6377077382407667 239.00159 0.1082383923418258 245.9997 0.16072943195798148 247.99672 0.10828610184921679 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl4O2 INCHIKEY: QIKHBBZEUNSCAF-UHFFFAOYSA-N SMILES: ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 1,2,7,9-Tetrachlorodibenzo-p-dioxin RETENTION_TIME: None RETENTION_INDEX: 2339.3 PRECURSOR_MZ: 319.89587 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 318.888594 NUM PEAKS: 11 121.0647 0.11712516374895796 193.96837 0.2691090071851058 195.96542 0.19488607042197612 256.93222 0.26022686673812073 "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O" 258.92932 0.2220386249057203 260.9263 0.15915902504862847 "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2" 284.92712 0.11099202095986661 "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True" 286.92426 0.10528561787940137 319.89587 0.34044400778055656 "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False" 321.89291 1.0 323.88989 0.38846711126989797 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H7Cl3 INCHIKEY: BZTYNSQSZHARAZ-UHFFFAOYSA-N SMILES: C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,4,4'-Trichlorobiphenyl RETENTION_TIME: None RETENTION_INDEX: 1905.2 PRECURSOR_MZ: 255.96072 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 254.95344400000002 NUM PEAKS: 9 150.04633 0.19675424064870714 151.05411 0.10741867997880139 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" 186.02295 0.6615747380748548 188.01996 0.21788215870051034 255.96072 1.0 "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False" 256.96405 0.12984992347004956 257.9577 0.9656694610290221 258.96109 0.11713529679908387 259.95474 0.3100617428074818 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H5Cl5 INCHIKEY: LAHWLEDBADHJGA-UHFFFAOYSA-N SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,2',4,5,5'-Pentachlorobiphenyl RETENTION_TIME: None RETENTION_INDEX: 2135.0 PRECURSOR_MZ: 323.88284 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 322.875564 NUM PEAKS: 14 126.97234 0.1139760053801036 127.97086 0.1285862154467484 184.00738 0.2651781445777974 253.94518 0.8670228279793929 255.94218 0.825204831033351 257.93924 0.26642082185720606 288.91412 0.2570604940561985 "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" 290.91113 0.35259211821957104 292.9082 0.15617864584076604 323.88284 0.5617695117948425 "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False" 325.87982 1.0 326.88315 0.10120138105975197 327.8768 0.6270619122201133 329.87387 0.20061377955846046 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H5Cl5 INCHIKEY: SXZSFWHOSHAKMN-UHFFFAOYSA-N SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,3',4,4',5-Pentachlorobiphenyl RETENTION_TIME: None RETENTION_INDEX: 2262.5 PRECURSOR_MZ: 323.88257 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 322.875294 NUM PEAKS: 9 184.00722 0.1787996380990768 253.94498 0.47230986265774205 255.94197 0.4243421250101838 257.93903 0.1311869406937006 323.88257 0.6252434469776557 "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" 325.87955 1.0 326.88287 0.12558926817973268 327.87649 0.5884716975468778 329.87357 0.1991025371655954 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl6 INCHIKEY: RPUMZMSNLZHIGZ-UHFFFAOYSA-N SMILES: C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,2',3,4,4',5'-Hexachlorobiphenyl RETENTION_TIME: None RETENTION_INDEX: 2356.3 PRECURSOR_MZ: 357.84372 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 356.83644400000003 NUM PEAKS: 17 143.95274 0.14435782636369077 144.95125 0.1882991243292841 217.96837 0.31862367315063145 219.96539 0.2029870242125643 287.9061 0.6930703722038771 289.90311 0.8783236590668821 290.90637 0.11433919108504711 291.90015 0.3660049117831417 322.87479 0.14695576433353946 "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" 324.87183 0.23626033538665936 326.86887 0.14854607954961016 357.84372 0.5304308720621329 "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" 359.84067 1.0 360.84402 0.12931632161480763 361.83768 0.7826022174954016 362.8411 0.10219905959239332 363.83466 0.329890068176227 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl6 INCHIKEY: MVWHGTYKUMDIHL-UHFFFAOYSA-N SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,2',4,4',5,5'-Hexachlorobiphenyl RETENTION_TIME: None RETENTION_INDEX: 2293.5 PRECURSOR_MZ: 367.8283 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 366.821024 NUM PEAKS: 20 108.98398 0.11944395091132891 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" 143.95279 0.170697498347331 144.95128 0.20731272018913255 145.9498 0.1502604254202101 217.96841 0.365750055622516 219.96542 0.22967257145692577 287.90616 0.7727412056400431 288.90942 0.10509454227071119 289.90314 0.9974253577848313 290.90637 0.12727472080698266 291.90021 0.4722331599831612 293.89728 0.10716337973611718 322.87488 0.22668296126271914 "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" 324.87186 0.3732330847527079 326.8689 0.23192468311172362 357.84375 0.5179800783357102 "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False" 359.84073 1.0 360.84415 0.1242162827512577 361.83774 0.771675974434451 363.83472 0.3284025373471181 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H3Cl7 INCHIKEY: WBHQEUPUMONIKF-UHFFFAOYSA-N SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,2',3,4,4',5,5'-Heptachlorobiphenyl RETENTION_TIME: None RETENTION_INDEX: 2504.8 PRECURSOR_MZ: 391.80481 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 390.797534 NUM PEAKS: 23 125.96443 0.10519364740534816 126.96295 0.1039246591209955 160.93321 0.14225803382314006 161.93175 0.23561916699761715 162.93027 0.11483723441223193 251.92937 0.3757637716772571 253.92639 0.3709422367288854 255.92346 0.10128636318506751 321.86694 0.6255620987225311 323.86392 1.0 324.8671 0.12798475972994441 325.86096 0.5885220164813344 327.85797 0.1862573843328038 356.83578 0.16020175569234843 "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" 358.83282 0.267397136450887 360.82986 0.2275734503243315 391.80481 0.4156872600608949 "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False" 393.80167 0.8739450953137411 394.80502 0.12031911900979614 395.79871 0.784703261517077 396.80212 0.11182765339555202 397.79572 0.4226051595181361 399.79269 0.11401968328038126 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H6Cl4 INCHIKEY: HCWZEPKLWVAEOV-UHFFFAOYSA-N SMILES: C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,2',5,5'-Tetrachlorobiphenyl RETENTION_TIME: None RETENTION_INDEX: 1967.4 PRECURSOR_MZ: 289.92169 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 288.914414 NUM PEAKS: 14 109.99176 0.11956254866316096 150.04626 0.23743404372439317 184.00725 0.11146855820268203 219.98395 1.0 220.98724 0.1299549538186953 221.98093 0.6463700995601327 223.97798 0.10699687266493904 254.95282 0.4269302843638292 "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True" 256.94983 0.41247469795907615 258.94696 0.12808340158087655 289.92169 0.6797940185442729 "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False" 291.91867 0.872578333324925 292.92203 0.11318539732402363 293.91571 0.41955968983383474 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H6Cl4 INCHIKEY: CKUBKYSLNCKBOI-UHFFFAOYSA-N SMILES: C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,3',4,6-Tetrachlorobiphenyl RETENTION_TIME: None RETENTION_INDEX: 1958.0 PRECURSOR_MZ: 289.92172 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 288.914444 NUM PEAKS: 10 149.02322 0.186950241809456 150.04628 0.17970502020472892 219.98398 0.6878177968060808 220.98724 0.10715940930064821 221.98097 0.4227938932709468 289.92172 0.8007852565584458 "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False" 290.92511 0.11325929556235725 291.9187 1.0 292.92203 0.14498303172651028 293.91571 0.4723283060392258 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H6Cl4 INCHIKEY: HDULUCZRGGWTMZ-UHFFFAOYSA-N SMILES: C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,3',5',6-Tetrachlorobiphenyl RETENTION_TIME: None RETENTION_INDEX: 1964.7 PRECURSOR_MZ: 289.92172 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 288.914444 NUM PEAKS: 10 150.04626 0.18666041219279686 219.98396 0.7420163556850798 220.98727 0.10269741878905546 221.98094 0.48662445791189646 254.9529 0.1141148796956125 "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True" 256.94998 0.11130339958627042 289.92172 0.7911178382696651 "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False" 291.9187 1.0 292.92203 0.13254535673106965 293.91568 0.4014158193858514 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H5Cl5 INCHIKEY: SUOAMBOBSWRMNQ-UHFFFAOYSA-N SMILES: ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,2',3,4',5-Pentachlorobiphenyl RETENTION_TIME: None RETENTION_INDEX: 2134.2 PRECURSOR_MZ: 323.88272 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 322.875444 NUM PEAKS: 19 108.98399 0.10010905345871565 "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" 126.97229 0.144272806202161 127.9708 0.14053400754928005 184.00729 0.3294525483551339 186.00435 0.10871169991761895 217.96838 0.10513255513723739 253.94508 1.0 254.94836 0.13549704571376575 255.94206 0.9678750919777395 256.9454 0.12237433538074367 257.93912 0.3051480788358078 288.914 0.4082757165290239 "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" 290.91101 0.5182461418930295 292.90805 0.24761612065216854 323.88272 0.611410470123654 "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" 325.87967 0.971118588277785 326.883 0.12489663961157653 327.87665 0.6057319947617469 329.87372 0.19973815019105043 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H5Cl5 INCHIKEY: BQENMISTWGTJIJ-UHFFFAOYSA-N SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,3,3',4,5-Pentachlorobiphenyl RETENTION_TIME: None RETENTION_INDEX: 2258.7 PRECURSOR_MZ: 323.88266 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 322.875384 NUM PEAKS: 8 184.00726 0.2184289123482352 253.94501 0.5555143003416603 255.94203 0.5326602426570348 257.93909 0.16377894634762327 323.88266 0.6293139761323833 "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" 325.87961 1.0 327.87656 0.6337241179947721 329.87363 0.20111698346967805 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H5Cl5 INCHIKEY: MXVAYAXIPRGORY-UHFFFAOYSA-N SMILES: ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 3,3',4,5,5'-Pentachlorobiphenyl RETENTION_TIME: None RETENTION_INDEX: 2316.2 PRECURSOR_MZ: 323.88278 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 322.87550400000003 NUM PEAKS: 9 184.00734 0.17586729353059583 253.9451 0.46088696200599566 255.94211 0.44144316841605397 257.93915 0.13953787833547612 323.88278 0.627164070596918 "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False" 325.87973 1.0 326.88306 0.127401931547596 327.87665 0.6277911537364534 329.87369 0.20088246943049248 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl6 INCHIKEY: PITHIPNORFGJPI-UHFFFAOYSA-N SMILES: ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,3',4,4',5',6-Hexachlorobiphenyl RETENTION_TIME: None RETENTION_INDEX: 2305.4 PRECURSOR_MZ: 357.84381 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 356.83653400000003 NUM PEAKS: 13 143.95281 0.12186479809128566 144.95129 0.15084134008401126 145.94981 0.11475556872011321 217.96841 0.2681144200349916 219.96544 0.16696852719929164 287.90616 0.5579816661635268 289.90314 0.7099100408384966 291.90018 0.3437775651435183 357.84381 0.523764169746294 "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False" 359.84076 1.0 360.84412 0.1268884227519468 361.83771 0.785287662262603 363.83475 0.3267529677769785 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl6 INCHIKEY: JHJMZCXLJXRCHK-UHFFFAOYSA-N SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,3,3',4,5,6-Hexachlorobiphenyl RETENTION_TIME: None RETENTION_INDEX: 2357.8 PRECURSOR_MZ: 357.84369 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 356.836414 NUM PEAKS: 15 143.95274 0.15132014320375844 144.95126 0.12949638913900952 217.96834 0.35604153693235996 219.96535 0.22503870916652924 287.90607 0.6502192352411409 288.90939 0.1014972467115987 289.90305 0.8121455160810562 290.9064 0.11906080693812211 291.90012 0.3805620953764327 357.84369 0.5513754220069388 "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" 359.84064 1.0 360.84399 0.14428620619443422 361.83758 0.783697090151979 362.841 0.10949574069734469 363.8346 0.31273539429709135 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl6 INCHIKEY: HAZQOLYHFUUJJN-UHFFFAOYSA-N SMILES: ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,3,3',4',5',6-Hexachlorobiphenyl RETENTION_TIME: None RETENTION_INDEX: 2356.1 PRECURSOR_MZ: 357.84381 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 356.83653400000003 NUM PEAKS: 14 143.95281 0.11765425970710866 144.95131 0.15066335395025868 145.9498 0.10964891075316306 217.9684 0.2721105823389672 219.96542 0.17258976047659536 287.90616 0.548282176898278 289.90314 0.7180832290813438 291.90018 0.3425441019963851 357.84381 0.5181126563536642 "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False" 359.84076 1.0 360.84412 0.12112084102657891 361.83771 0.7953391578255142 362.8411 0.10102257339307637 363.83472 0.3337230947178776 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H4Cl6 INCHIKEY: ZAGRQXMWMRUYRB-UHFFFAOYSA-N SMILES: ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,3,3',4',5,6-Hexachlorobiphenyl RETENTION_TIME: None RETENTION_INDEX: 2360.8 PRECURSOR_MZ: 357.84372 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 356.83644400000003 NUM PEAKS: 11 143.95276 0.10194138585975374 144.95126 0.11834447359393176 217.96837 0.2343739216884521 219.96538 0.18259496392875968 287.9061 0.5451058033039716 289.90308 0.6357453589470978 291.90015 0.27893575588576824 357.84372 0.4677077884474014 "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" 359.8407 1.0 361.83765 0.7728497029986188 363.83469 0.3310555226054107 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H3Cl7 INCHIKEY: SSTJUBQGYXNFFP-UHFFFAOYSA-N SMILES: ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 2,3,3',4',5,5',6-Heptachlorobiphenyl RETENTION_TIME: None RETENTION_INDEX: 2504.6 PRECURSOR_MZ: 391.8049 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 390.797624 NUM PEAKS: 14 160.93323 0.11466256087968972 161.93172 0.1511312870266689 162.93024 0.11911991420769333 251.92937 0.3115512336518687 253.92639 0.30397417964981344 321.86694 0.4805559537785768 323.86392 0.8262286041228353 325.86093 0.5315069749300312 327.858 0.16546971051123657 391.8049 0.3772814681212785 "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False" 393.8017 1.0 395.79868 0.9570116096002315 397.79565 0.5034961290569777 399.79269 0.15857337571287303 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C19H24O3 INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: cis-Prallethrin RETENTION_TIME: None RETENTION_INDEX: 2097.0 PRECURSOR_MZ: 286.00912 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 285.001844 NUM PEAKS: 10 77.03854 0.2490465293668955 "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True" 79.05421 0.4322654462242563 "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True" 81.06987 0.8927383676582761 "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 91.05422 0.17621662852784134 "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True" 93.06988 0.1086651411136537 "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True" 95.08552 0.21961098398169338 "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True" 103.05421 0.19533943554538521 "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True" 105.06987 0.26085430968726164 "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True" 123.11674 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 124.12013 0.10585812356979404 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C19H24O3 INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: trans-Prallethrin RETENTION_TIME: None RETENTION_INDEX: 2102.2 PRECURSOR_MZ: 299.06155 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 298.054274 NUM PEAKS: 9 77.03857 0.25578856152512996 "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True" 79.05423 0.49189774696707106 "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True" 81.06989 0.8716031195840555 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 91.05425 0.18207105719237435 "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True" 95.08554 0.2644887348353553 "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True" 103.05423 0.19050259965337954 "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True" 105.0699 0.22903812824956674 "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True" 123.11678 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 124.12021 0.12684575389948008 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C22H26O3 INCHIKEY: VEMKTZHHVJILDY-WOJBJXKFSA-N SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: cis-Resmethrin RETENTION_TIME: None RETENTION_INDEX: 2394.5 PRECURSOR_MZ: 338.18805 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 337.180774 NUM PEAKS: 15 71.08552 0.11941837275072957 "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True" 79.05422 0.13118162048878323 "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 81.06989 0.5417009385809738 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 83.0855 0.13361539588286328 "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" 85.10119 0.1362745208504693 "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True" 91.05424 0.20537233383285822 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" 95.08553 0.15193631621052156 "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" 115.05422 0.270211039875607 "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True" 123.11678 0.47303128978828407 "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 128.06203 1.0 "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False" 129.06982 0.1748938040134759 "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True" 141.06978 0.21640882919629076 "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True" 143.08548 0.7566393618100078 "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True" 171.08034 0.22246509898480016 "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True" 172.08814 0.12959853973476354 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C22H26O3 INCHIKEY: VEMKTZHHVJILDY-VQTJNVASSA-N SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: trans-Resmethrin RETENTION_TIME: None RETENTION_INDEX: 2407.6 PRECURSOR_MZ: 326.96612 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 325.958844 NUM PEAKS: 12 79.05426 0.14477662959164891 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 81.06992 0.5882551953231137 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 91.05428 0.2173998404810111 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" 95.08557 0.12247026548517438 "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" 115.05426 0.2763622658708247 "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True" 123.11682 0.5740352168844715 "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 128.06206 1.0 "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False" 129.06545 0.1784929837939225 141.06987 0.21189205297432795 "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True" 143.08553 0.6698412698412698 "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True" 171.08035 0.19726012989403383 "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True" 172.08826 0.1101943151639452 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C19H25NO4 INCHIKEY: CXBMCYHAMVGWJQ-HUUCEWRRSA-N SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: cis-Tetramethrin RETENTION_TIME: None RETENTION_INDEX: 2448.8 PRECURSOR_MZ: 327.03519 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 326.027914 NUM PEAKS: 3 135.04404 0.11607213506261824 "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True" 164.07051 1.0 "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True" 165.07387 0.10446204421042031 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C19H25NO4 INCHIKEY: CXBMCYHAMVGWJQ-CABCVRRESA-N SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: trans-Tetramethrin RETENTION_TIME: None RETENTION_INDEX: 2468.0 PRECURSOR_MZ: 327.03525 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 326.02797400000003 NUM PEAKS: 7 79.05426 0.15483202084206685 "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True" 81.06992 0.19882971728029697 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 107.04917 0.18171135304251004 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 123.11681 0.17848686661427257 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 135.04407 0.1242956593195492 "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True" 164.07054 1.0 "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True" 165.07394 0.1358851419432427 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C23H22ClF3O2 INCHIKEY: OMFRMAHOUUJSGP-IRHGGOMRSA-N SMILES: CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Bifenthrin RETENTION_TIME: None RETENTION_INDEX: 2464.2 PRECURSOR_MZ: 355.06982 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 354.062544 NUM PEAKS: 6 165.06984 0.621564578609167 "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True" 166.07752 0.7657504519268457 "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False" 167.08099 0.1262454620172233 179.08542 0.10610962100334094 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" 181.10103 1.0 "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True" 182.10442 0.13922533078281138 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C22H23NO3 INCHIKEY: XQUXKZZNEFRCAW-UHFFFAOYSA-N SMILES: CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Fenpropathrin RETENTION_TIME: None RETENTION_INDEX: 2481.2 PRECURSOR_MZ: 349.16678 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 348.159504 NUM PEAKS: 11 97.1012 0.3281252992326541 "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True" 125.09609 0.17618566686926293 "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True" 141.06982 0.11818114927513881 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 152.06195 0.18774978052072278 153.06973 0.1101055214031353 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 180.08066 0.17173207703495844 "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 181.06464 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 182.06801 0.1425798869291145 209.08347 0.16276643675519417 210.06744 0.129631365529003 "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False" 265.0733 0.25570973701796457 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C23H26O3 INCHIKEY: SBNFWQZLDJGRLK-SFTDATJTSA-N SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: cis-Phenothrin RETENTION_TIME: None RETENTION_INDEX: 2517.1 PRECURSOR_MZ: 344.97644 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 343.96916400000003 NUM PEAKS: 16 79.05424 0.18103173233329672 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 81.06992 0.7301574848451564 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 89.03856 0.10629573258435193 "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" 91.05427 0.11011386400129712 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" 95.08556 0.14984335200556506 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" 115.05421 0.12745759520484537 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 123.1168 0.8356111363909766 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 124.12017 0.10623296878023777 153.06979 0.2483772941477983 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07768 0.10013441914714451 155.08546 0.15347842232717726 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 165.06982 0.2071205535767523 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 168.05693 0.23700135465210545 181.06467 0.11844575899745284 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" 183.08037 1.0 "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" 184.08824 0.26381718995988346 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C23H26O3 INCHIKEY: SBNFWQZLDJGRLK-UHFFFAOYSA-N SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: trans-Phenothrin RETENTION_TIME: None RETENTION_INDEX: 2532.4 PRECURSOR_MZ: 344.97592 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 343.968644 NUM PEAKS: 15 79.05424 0.2212694825617967 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 81.0699 0.7819770286326678 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 91.05425 0.11592502853947767 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" 95.08554 0.1661335414579596 "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" 115.05424 0.10376954080562868 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 123.1168 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 124.12022 0.1092339771218228 153.06978 0.24717983365561588 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07761 0.10073270740628568 155.08539 0.15112876546373738 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 165.06981 0.20661999394264147 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 168.0569 0.24452042028749155 181.06467 0.14259837383221116 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" 183.08034 0.9423153088087971 "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" 184.08366 0.260331290916292 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C24H25NO3 INCHIKEY: FJDPATXIBIBRIM-UHFFFAOYSA-N SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: cis-Cyphenothrin RETENTION_TIME: None RETENTION_INDEX: 2652.8 PRECURSOR_MZ: 375.18237 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 374.175094 NUM PEAKS: 14 77.03858 0.11206461383139828 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 79.05424 0.25956270432987727 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 81.0699 0.9871316776391426 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 91.05426 0.1196312613810255 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 93.06992 0.10701137243604822 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" 95.08556 0.229211541053622 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" 121.10117 0.26194132214149607 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" 123.11679 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 124.12021 0.10449796628177106 152.06197 0.2242058720145043 153.06972 0.1266376122905825 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 180.08072 0.11234476215143338 "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 181.06468 0.6705297181866475 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 209.08353 0.10903319757592415 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C24H25NO3 INCHIKEY: FJDPATXIBIBRIM-QFMSAKRMSA-N SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: trans-Cyphenothrin RETENTION_TIME: None RETENTION_INDEX: 2656.7 PRECURSOR_MZ: 365.31995 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 364.312674 NUM PEAKS: 14 77.03859 0.11065027172558209 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 79.05425 0.24311649299496435 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 81.06992 0.9506375579598145 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 91.05428 0.11884878097422347 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 93.06995 0.10080333549384254 "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" 95.08556 0.22104190556912798 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" 121.10118 0.2527234880590318 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" 123.11681 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 124.12022 0.101638455402104 152.06198 0.22234132721743033 153.06979 0.10410018946003889 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 180.08069 0.10850638181183626 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 181.06468 0.646750511043526 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 209.08356 0.10535286932243107 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C26H23F2NO4 INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Flucythrinate_isomer1 RETENTION_TIME: None RETENTION_INDEX: 2833.7 PRECURSOR_MZ: 451.1593 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 450.152024 NUM PEAKS: 8 107.0492 0.28126786850934826 "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 152.06204 0.11462277891057385 157.04596 1.0 "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True" 181.06477 0.45840211023723987 "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 184.03307 0.19032996731074214 199.0929 0.4239705041481913 "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True" 225.04298 0.32955195218521754 225.07846 0.32934562147349794 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C26H23F2NO4 INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Flucythrinate_isomer2 RETENTION_TIME: None RETENTION_INDEX: 2862.3 PRECURSOR_MZ: 451.15881 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 450.151534 NUM PEAKS: 7 107.04916 0.2662992801291935 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 157.04588 1.0 "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True" 181.06467 0.33440143061777505 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 184.03294 0.1652637245330876 199.0928 0.3905677764294773 "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True" 225.04286 0.23083127286661861 225.07837 0.2601808344662099 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C25H22ClNO3 INCHIKEY: NYPJDWWKZLNGGM-RPWUZVMVSA-N SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: cis-Fenvalerate RETENTION_TIME: None RETENTION_INDEX: 2945.0 PRECURSOR_MZ: 419.1279 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 418.120624 NUM PEAKS: 13 115.05422 0.13834418866958106 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 125.01525 1.0 "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True" 126.01859 0.1006623852114002 127.01228 0.32405119542549976 141.06985 0.11812908078993653 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 152.00226 0.2683253513372186 152.06195 0.11785334721816951 167.06209 0.18376884067864369 "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True" 169.06471 0.14544544356965217 "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" 181.06465 0.42773326480149415 "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 209.08351 0.10335101062154273 225.04283 0.5379544138341512 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" 225.07832 0.5269313173550636 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C25H22ClNO3 INCHIKEY: NYPJDWWKZLNGGM-UHFFFAOYSA-N SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: trans-Fenvalerate RETENTION_TIME: None RETENTION_INDEX: 2965.3 PRECURSOR_MZ: 419.12869 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 418.121414 NUM PEAKS: 8 125.01526 1.0 "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True" 127.01229 0.2448858925616286 141.06985 0.12025130391985228 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 167.06207 0.1791068933510823 "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True" 169.03462 0.11994080748890966 181.06467 0.3667458322460453 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 225.04283 0.49084531001747367 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" 225.07834 0.28912502766391074 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C22H19Br2NO3 INCHIKEY: OWZREIFADZCYQD-NSHGMRRFSA-N SMILES: CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Deltamethrin RETENTION_TIME: None RETENTION_INDEX: 3045.5 PRECURSOR_MZ: 489.12466 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 488.117384 NUM PEAKS: 15 77.03859 0.17871327345759805 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 91.05428 0.34011824705510674 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.0621 0.11608069684524078 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" 93.06994 0.2044274946969355 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 147.06555 0.10369183553730198 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO" 171.98817 0.5830888658211851 180.08067 0.19115855034526336 "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 181.0647 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 182.06799 0.10088233966692242 191.00095 0.10227016292819426 207.03229 0.4587263618720946 229.00143 0.11325991785891591 252.90463 0.28197635058897863 254.90257 0.10021663582614974 "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O" 266.99918 0.15253644446450332 "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C9H11Cl3NO4P INCHIKEY: OTMOUPHCTWPNSL-UHFFFAOYSA-N SMILES: CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Chlorpyrifos oxon RETENTION_TIME: None RETENTION_INDEX: 1968.1 PRECURSOR_MZ: 307.92197 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 306.914694 NUM PEAKS: 19 97.97922 0.13879261662477438 "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN" 98.98415 0.24827355840742915 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" 106.94496 0.15296032598465303 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" 108.94201 0.11051071667164945 109.0049 0.43091834512591676 "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True" 168.92459 0.2433996596944632 "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P" 170.9216 0.24906342158393405 196.91951 0.5189364160142913 "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False" 198.91653 0.4678573669505007 200.91356 0.15024009625996096 241.91696 1.0 "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P" 243.91408 0.6419760605020429 "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO" 245.9111 0.10030524151727549 269.94836 0.7031406288639627 "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True" 271.94546 0.4550128629587389 "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P" 277.89368 0.13607976879892814 "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True" 279.89072 0.13491527425599686 "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P" 297.97955 0.3228122820032997 "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True" 299.97653 0.20004023134870982 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C23H19ClF3NO3 INCHIKEY: ZXQYGBMAQZUVMI-GCMPRSNUSA-N SMILES: CC1(C)[C@@H](\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: lambda-Cyhalothrin RETENTION_TIME: None RETENTION_INDEX: 2585.3 PRECURSOR_MZ: 449.1003 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 448.093024 NUM PEAKS: 8 141.05103 0.4631929584399054 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" 152.062 0.12213888588685952 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN" 161.05722 0.14425399570109393 "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True" 180.08073 0.15807774055261356 "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 181.0647 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 182.06804 0.1305368829328626 197.03386 0.2771608007012741 "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True" 209.08357 0.1316406690923064 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C17H14ClF7O2 INCHIKEY: ZFHGXWPMULPQSE-WTKPLQERSA-N SMILES: CC1=C(F)C(F)=C(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Tefluthrin RETENTION_TIME: None RETENTION_INDEX: 1811.8 PRECURSOR_MZ: 383.08758 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 382.080304 NUM PEAKS: 5 127.03537 0.168334265377461 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2" 141.051 0.2939479080255476 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" 161.05719 0.1010266564620506 "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True" 177.03206 1.0 "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True" 197.03381 0.1809211974993059 "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C15H12Cl2F4O2 INCHIKEY: DDVNRFNDOPPVQJ-HQJQHLMTSA-N SMILES: CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Transfluthrin RETENTION_TIME: None RETENTION_INDEX: 1902.5 PRECURSOR_MZ: 338.04614 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 337.038864 NUM PEAKS: 6 91.05428 0.47580434751839906 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 127.03094 0.44154265093458106 "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 129.02795 0.14968665704040918 "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2" 143.01034 0.17482552964667433 "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True" 163.01645 1.0 "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True" 165.00458 0.14328053134377622 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C21H20Cl2O3 INCHIKEY: RLLPVAHGXHCWKJ-HKUYNNGSSA-N SMILES: CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: cis-Permethrin RETENTION_TIME: None RETENTION_INDEX: 2686.3 PRECURSOR_MZ: 375.05478 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 374.047504 NUM PEAKS: 9 91.05429 0.15175561626672698 "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" 127.03095 0.19163763551255503 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 153.06985 0.14876642246854715 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 155.08548 0.12241669131849583 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 163.00758 0.10724868185219344 "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" 165.06987 0.14995319052673708 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 168.05693 0.15806323629213287 183.08038 1.0 "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" 184.08372 0.1565472358048967 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C21H20Cl2O3 INCHIKEY: RLLPVAHGXHCWKJ-MJGOQNOKSA-N SMILES: CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: trans-Permethrin RETENTION_TIME: None RETENTION_INDEX: 2701.9 PRECURSOR_MZ: 375.05478 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 374.047504 NUM PEAKS: 10 91.05429 0.19547604416885464 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 127.03095 0.24765841759305812 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 129.02797 0.11401085600432005 153.06985 0.16680399605236207 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 155.08548 0.12323892519970951 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 163.00758 0.14838509952889037 "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" 165.06987 0.16623745414595087 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 168.05696 0.18142608420386197 183.0804 1.0 "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" 184.08377 0.15932582909707094 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C19H26O3 INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: cis-Allethrin RETENTION_TIME: None RETENTION_INDEX: 2071.8 PRECURSOR_MZ: 285.00964 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 284.002364 NUM PEAKS: 11 77.03857 0.168145974255276 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 79.05422 0.6805053505601087 "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True" 81.06988 1.0 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 91.05424 0.26549395750569654 "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True" 93.0699 0.25041456402180784 "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True" 95.08552 0.24526681221144556 "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True" 105.06988 0.15652625174474785 "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True" 108.05694 0.11944812283024946 "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False" 121.06475 0.10535294608878232 "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True" 123.11676 0.963381172231965 "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 136.08823 0.19858511387089461 "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C19H26O3 INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: trans-Allethrin RETENTION_TIME: None RETENTION_INDEX: 2075.1 PRECURSOR_MZ: 301.05789 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 300.050614 NUM PEAKS: 13 77.03854 0.18083572381843563 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 79.05421 0.7096404301339183 "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True" 81.06986 0.9422371872555185 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 91.05421 0.4500184080136219 "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True" 93.06988 0.2500076700056758 "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True" 95.0855 0.24281703968460935 "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True" 105.06985 0.1285608001349921 "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True" 107.08549 0.13308610348371658 "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True" 108.05691 0.12214867539001979 "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False" 121.06473 0.1156138305542346 "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True" 123.11674 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" 124.12011 0.10184233536332817 136.08816 0.2136441730966881 "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C22H19Cl2NO3 INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: cis-Cypermethrin_isomer1 RETENTION_TIME: None RETENTION_INDEX: 2809.3 PRECURSOR_MZ: 415.03662 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 414.02934400000004 NUM PEAKS: 10 77.03856 0.12844251489996283 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 79.05423 0.2176794230367931 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 93.06992 0.12353608819352901 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 94.07774 0.18497330476340743 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" 127.03088 0.26016531197035786 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 163.00751 0.1320587142515409 "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" 181.06467 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 182.06804 0.11046331122726834 209.08348 0.17916600925299145 "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" 285.00958 0.1042717468202385 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C22H19Cl2NO3 INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: trans-Cypermethrin_isomer1 RETENTION_TIME: None RETENTION_INDEX: 2817.3 PRECURSOR_MZ: 402.05316 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 401.045884 NUM PEAKS: 13 77.03857 0.10345761313158014 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 91.05425 0.6526462377584507 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 127.03088 0.8703475665185968 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 129.02791 0.28804631641383044 152.06195 0.22009967312887233 153.06969 0.12444312635793356 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 163.00752 0.4781473434467819 "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" 165.00453 0.2950414874892816 180.08063 0.16545352563069365 "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 181.06464 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 182.06812 0.1477689594924794 209.08368 0.20075818628430697 227.02203 0.12793748831451837 "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C22H19Cl2NO3 INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: cis-Cypermethrin_isomer2 RETENTION_TIME: None RETENTION_INDEX: 2831.8 PRECURSOR_MZ: 415.03766 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 414.030384 NUM PEAKS: 11 77.03857 0.1779667495868692 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 91.05426 0.24018042495133585 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 127.03088 0.6830566386149386 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 129.02792 0.23427015519603864 153.06978 0.17265632810524398 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 163.00751 0.39861093958586946 "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" 165.00459 0.2778120828261087 180.08069 0.1329369630034756 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 181.06468 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 207.03229 0.24093317572613987 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O" 209.08345 0.15510782566762524 "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C22H19Cl2NO3 INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: trans-Cypermethrin_isomer2 RETENTION_TIME: None RETENTION_INDEX: 2841.7 PRECURSOR_MZ: 415.03699 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 414.029714 NUM PEAKS: 32 77.03857 0.1638127395021036 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 79.05423 0.11922180239569097 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" 91.05426 0.755821743441327 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 95.08554 0.12224991290832596 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 105.06989 0.12653750301471178 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 107.04913 0.3217836374842565 "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" 109.10128 0.15277219497816008 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" 115.05424 0.20360693517699707 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.04948 0.16113299568561246 "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" 127.03089 1.0 "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 128.062 0.11873944850872256 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.02788 0.3515287938473082 133.06482 0.10603746281855454 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" 141.06982 0.32775946619503177 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 152.06195 0.23750569445561004 153.06984 0.19398665487579386 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 155.08553 0.10367928826004234 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 157.04588 0.40600798563657314 163.00749 0.5632821502264383 "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" 165.00453 0.31369081115845326 168.0571 0.13203097783851864 "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" 169.03462 0.2486266312940483 169.06461 0.2514135648631991 "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" 180.08069 0.17898008950344346 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" 181.06468 0.9590267170458504 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" 182.06798 0.15290618216898463 197.05962 0.15931076989039847 "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" 199.0928 0.16102580593295282 "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO" 206.05988 0.1633571830533001 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" 209.08369 0.5056140632955489 "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" 225.04286 0.3618994024171289 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2" 225.07803 0.1171851970951577 "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C22H18Cl2FNO3 INCHIKEY: QQODLKZGRKWIFG-QSFXBCCZSA-N SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: cis-Cyfluthrin_isomer1 RETENTION_TIME: None RETENTION_INDEX: 2764.2 PRECURSOR_MZ: 401.0545 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 400.047224 NUM PEAKS: 10 91.05431 0.547629697062182 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 127.03095 0.5992138455790653 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 129.02802 0.20487899852135613 163.00761 0.36812443761543684 "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" 165.00465 0.1845884265861218 199.05534 0.4482869305774078 "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" 206.06009 1.0 "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" 207.03238 0.17336967675056172 "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" 227.0222 0.19764364156830966 "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO" 227.0398 0.12344834481343303 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C22H18Cl2FNO3 INCHIKEY: QQODLKZGRKWIFG-ZAAXVRCTSA-N SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: trans-Cyfluthrin_isomer1 RETENTION_TIME: None RETENTION_INDEX: 2779.2 PRECURSOR_MZ: 401.05386 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 400.046584 NUM PEAKS: 14 91.05428 0.6327636337242813 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 127.03091 0.8218831254776553 "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 128.06203 0.1034852295093866 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.02795 0.2641225871734332 163.00754 0.44051883509736695 "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" 165.00456 0.27428410405734854 170.05249 0.10751141035876986 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" 199.05527 0.6655366604473629 "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" 206.06003 1.0 "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" 207.03232 0.12467071134887732 "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" 207.06331 0.1544977520846053 226.04178 0.167887044919882 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" 227.02212 0.15232028418090915 "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3" 227.03966 0.13108356780250793 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C22H18Cl2FNO3 INCHIKEY: QQODLKZGRKWIFG-CVAIRZPRSA-N SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: cis-Cyfluthrin_isomer2 RETENTION_TIME: None RETENTION_INDEX: 2787.2 PRECURSOR_MZ: 431.08688 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 430.079604 NUM PEAKS: 7 77.03859 0.13598754087228657 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 91.05429 0.33235904135574207 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 163.00755 0.39504587291394494 "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" 206.06004 1.0 "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" 207.03236 0.24363942339629327 "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" 226.04187 0.14731737561170036 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" 227.03975 0.13536753688654665 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C22H18Cl2FNO3 INCHIKEY: QQODLKZGRKWIFG-UHFFFAOYSA-N SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: trans-Cyfluthrin_Isomer2 RETENTION_TIME: None RETENTION_INDEX: 2793.6 PRECURSOR_MZ: 429.08887 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 428.081594 NUM PEAKS: 10 127.03092 0.48260238542693934 "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" 129.02791 0.2632063710622779 163.00755 0.2655880765867183 "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" 165.00456 0.196993096775394 170.05254 0.10753958655080662 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" 199.05522 0.3751930483970005 "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" 206.06003 1.0 "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" 207.0323 0.21181363154271254 "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" 207.06334 0.10978173901717433 226.04182 0.16675660085964683 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H2Cl6O2 INCHIKEY: WCYYQNSQJHPVMG-UHFFFAOYSA-N SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin RETENTION_TIME: None RETENTION_INDEX: 2796.5 PRECURSOR_MZ: 389.813293457031 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 388.80601745703103 NUM PEAKS: 13 261.88931 0.184873825589 263.88635 0.2360031742993412 265.88342 0.11072761640426855 324.8526 0.25167248887400107 "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O" 326.84967 0.4096204000574245 328.84668 0.25662076693624286 "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2" 354.84448 0.1258583768004977 387.81625 0.528504091496387 "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False" 389.81326 1.0 390.81659 0.12695881386482907 391.81024 0.8043642628128439 392.81351 0.10536101673286437 393.80704 0.33757158124770703 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12HCl7O2 INCHIKEY: WCLNVRQZUKYVAI-UHFFFAOYSA-N SMILES: C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin RETENTION_TIME: None RETENTION_INDEX: 2956.7 PRECURSOR_MZ: 425.771240234375 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 424.763964234375 NUM PEAKS: 16 211.88673 0.11870125249586526 212.88522 0.10467431002328353 295.85001 0.16161239215508005 297.84705 0.26129508763621007 299.84409 0.17514624976024154 358.81348 0.2143645873220598 "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O" 360.81058 0.40865046197135146 362.80759 0.32697649682915814 "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2" 364.80456 0.1462915077844092 421.77728 0.44904631217281815 "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False" 423.77426 1.0 424.77759 0.13174457647233725 425.77124 0.9570348204658515 426.77435 0.12390183668314844 427.76782 0.5087323103484505 429.7648 0.16278225107853617 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H12O INCHIKEY: ZFMSMUAANRJZFM-UHFFFAOYSA-N SMILES: COC1=CC=C(C=C1)CC=C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Estragole RETENTION_TIME: None RETENTION_INDEX: 1202.2 PRECURSOR_MZ: 148.08815 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 147.08087400000002 NUM PEAKS: 12 77.0386 0.2448678043679571 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" 78.04646 0.13735712824658236 "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" 91.05427 0.5273310814726836 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True" 103.05427 0.19756825159830083 "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" 105.06993 0.28634415391833234 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" 115.05426 0.49127674269906446 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.06207 0.16214757793454446 "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False" 117.06987 0.5735036306364669 "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True" 121.06479 0.37853347038546437 "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True" 133.06482 0.15498913507873804 "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True" 147.08041 1.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" 148.08815 0.8900286027438449 "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H12O2 INCHIKEY: SESFRYSPDFLNCH-UHFFFAOYSA-N SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Benzyl benzoate RETENTION_TIME: None RETENTION_INDEX: 1776.6 PRECURSOR_MZ: 212.08305 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 211.075774 NUM PEAKS: 5 77.03856 0.30732997361585906 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 91.05422 0.5078508892216427 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" 105.03348 1.0 "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" 167.08539 0.21308147171458564 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" 194.07245 0.418241401060209 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C16H14O2 INCHIKEY: NGHOLYJTSCBCGC-UHFFFAOYSA-N SMILES: C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Benzyl cinnamate RETENTION_TIME: None RETENTION_INDEX: 2110.2 PRECURSOR_MZ: 238.0988 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 237.09152400000002 NUM PEAKS: 11 77.03857 0.25530284412480553 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" 91.05424 0.8788962682936076 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" 103.05421 0.5969465451521284 "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" 104.06203 0.13535259199795555 "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" 115.05421 0.3495743177168721 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 131.04913 0.7932030671435805 "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True" 178.07758 0.22638491935402022 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" 191.0854 0.14728061355363228 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" 192.09318 1.0 193.09659 0.14063125529755255 193.10103 0.5960646715411162 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H12O3 INCHIKEY: ZCTQGTTXIYCGGC-UHFFFAOYSA-N SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Benzyl salicylate RETENTION_TIME: None RETENTION_INDEX: 1882.4 PRECURSOR_MZ: 228.07799 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 227.070714 NUM PEAKS: 1 91.05424 1.0 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H16O INCHIKEY: DSSYKIVIOFKYAU-UHFFFAOYSA-N SMILES: CC1(C2CCC1(C(=O)C2)C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Camphor RETENTION_TIME: None RETENTION_INDEX: 1156.5 PRECURSOR_MZ: 152.11949 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 151.11221400000002 NUM PEAKS: 6 79.04166 0.17295512443673125 81.06988 0.5005549937250594 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 93.06992 0.28918492676187163 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True" 95.08552 1.0 "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True" 108.09333 0.4561044864433972 "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False" 109.10117 0.22366733227110377 "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H18O INCHIKEY: WEEGYLXZBRQIMU-UHFFFAOYSA-N SMILES: CC1(C2CCC(O1)(CC2)C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Eucalyptol RETENTION_TIME: None RETENTION_INDEX: 1037.8 PRECURSOR_MZ: 154.13515 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 153.12787400000002 NUM PEAKS: 18 77.03862 0.11760568715361831 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 79.04168 0.3959208513702351 81.0699 0.5621251740091613 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" 83.08554 0.10888754985718681 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" 84.09339 0.2554923599808266 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" 91.05428 0.16958389177536887 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 93.06993 1.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 94.07328 0.12440949612156142 95.08556 0.1812670289520717 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True" 96.09336 0.14810610956475198 "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False" 107.08556 0.10533055824225436 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" 108.09336 0.31074923958294093 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" 111.08046 0.40283157593591057 "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True" 121.10119 0.10458978088533957 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" 125.09611 0.32708022954855853 "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True" 136.1247 0.10420559890448972 139.11172 0.8219426795163298 "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True" 154.13515 0.12456164254845895 "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C9H6O2 INCHIKEY: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N SMILES: C1=CC=C2C(=C1)C=CC(=O)O2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Coumarin RETENTION_TIME: None RETENTION_INDEX: 1446.8 PRECURSOR_MZ: 146.03621 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 145.02893400000002 NUM PEAKS: 4 89.0386 0.4870012773407293 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True" 90.04643 0.3448134504394033 "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False" 118.04131 1.0 "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False" 146.03621 0.585238617405628 "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H16 INCHIKEY: XMGQYMWWDOXHJM-UHFFFAOYSA-N SMILES: CC1=CCC(CC1)C(=C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Limonene RETENTION_TIME: None RETENTION_INDEX: 1032.9 PRECURSOR_MZ: 136.1247 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 135.117424 NUM PEAKS: 11 77.03864 0.32255587786324036 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 79.0417 0.7359610110090299 80.04501 0.14367685985362702 91.0543 0.7038486937777477 "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True" 92.06211 0.3941772703044063 "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False" 93.06995 1.0 "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True" 94.07774 0.5305811253970546 "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False" 95.08557 0.1434212179350485 "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True" 105.06997 0.120635293635408 "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True" 107.08558 0.2317084217741205 "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True" 121.10121 0.24485442413059452 "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H22O INCHIKEY: JRJBVWJSTHECJK-LUAWRHEFSA-N SMILES: CC1=CCCC(C1/C=C(/C)\C(=O)C)(C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Isomethyl-alpha-ionone RETENTION_TIME: None RETENTION_INDEX: 1479.9 PRECURSOR_MZ: 206.1664 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 205.15912400000002 NUM PEAKS: 7 79.05421 0.14229954294402963 "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True" 91.05421 0.319914518209734 "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True" 105.06989 0.14183770259524306 "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True" 107.08549 0.5066771645246941 "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True" 123.08036 0.15018819003067244 "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True" 135.08035 1.0 "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True" 150.10378 0.1850430251355921 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H22O INCHIKEY: NSSHGPBKKVJJMM-PKNBQFBNSA-N SMILES: CC1=C(C(CCC1)(C)C)/C=C(\C)/C(=O)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: delta-Iraldeine RETENTION_TIME: None RETENTION_INDEX: 1500.3 PRECURSOR_MZ: 205.15871 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 204.15143400000002 NUM PEAKS: 3 176.11955 0.11381433734092396 "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False" 191.14296 1.0 "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True" 192.14627 0.13017957564307234 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H10O2 INCHIKEY: ZMQAAUBTXCXRIC-UHFFFAOYSA-N SMILES: C=CCC1=CC2=C(C=C1)OCO2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Safrole RETENTION_TIME: None RETENTION_INDEX: 1296.0 PRECURSOR_MZ: 162.06741 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 161.060134 NUM PEAKS: 11 77.0386 0.3248874952431303 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" 78.04645 0.28926145004428394 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False" 103.05426 0.5039545514268339 "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" 104.06206 0.49785614516618326 "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False" 105.06993 0.1084593602283411 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" 131.04918 0.7429122286952542 "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True" 132.05696 0.40188961593438544 "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False" 135.04404 0.34041972120841657 "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True" 161.05968 0.3536892238065684 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" 162.06741 1.0 "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False" 163.07077 0.10880404704966243 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H22O INCHIKEY: MIZGSAALSYARKU-UHFFFAOYSA-N SMILES: CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Cashmeran RETENTION_TIME: None RETENTION_INDEX: 1493.7 PRECURSOR_MZ: 206.16634 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 205.159064 NUM PEAKS: 18 77.03856 0.1141222566136305 "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True" 79.05422 0.15491278409023013 "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True" 91.05421 0.48464569043732547 "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True" 92.06203 0.12381189997513202 "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False" 93.06989 0.15769115481127444 "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True" 105.06986 0.22726797025855275 "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True" 107.08548 0.4077774757505771 "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True" 119.08548 0.19963438915529758 "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True" 121.10109 0.38936963764576604 "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True" 133.1011 0.14983245876123258 "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True" 135.08037 0.2753259975524476 "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True" 149.09595 0.18021145454021725 "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True" 163.11159 0.6988833812600606 "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True" 164.11935 0.14881578992055705 173.13232 0.21249127199391496 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" 191.14282 1.0 "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True" 192.14613 0.14205363709582775 206.16634 0.5569541469459746 "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C17H24O INCHIKEY: IKTHMQYJOWTSJO-UHFFFAOYSA-N SMILES: CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Celestolide RETENTION_TIME: None RETENTION_INDEX: 1696.1 PRECURSOR_MZ: 244.181 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 243.17372400000002 NUM PEAKS: 6 128.06143 0.12371599499868 "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False" 131.08493 0.12904198125290134 "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True" 173.09522 0.45909119459511977 229.15759 1.0 "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True" 230.16087 0.17592855895050794 244.181 0.4523661317596579 "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C17H24O INCHIKEY: VDBHOHJWUDKDRW-UHFFFAOYSA-N SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Phantolide RETENTION_TIME: None RETENTION_INDEX: 1737.4 PRECURSOR_MZ: 244.18102 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 243.173744 NUM PEAKS: 5 145.10046 0.11810808235029101 "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13" 187.14716 0.18011601567990204 229.15759 1.0 "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True" 230.16087 0.1742571347982541 244.18102 0.1301659539730184 "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C18H28N2O3 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Iprovalicarb isomer 2 RETENTION_TIME: None RETENTION_INDEX: 2205.1 PRECURSOR_MZ: 320.98029 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 319.97301400000003 NUM PEAKS: 9 72.08071 0.22587526919209258 "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" 91.0542 0.22427271509295071 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" 98.05999 0.43331789292910683 "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True" 116.07054 0.9714509082687742 "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True" 117.06978 0.2333563734106343 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 119.08544 0.5147344085538571 "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True" 120.08067 0.1344525152380423 "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True" 134.09628 1.0 "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True" 135.09959 0.10297833598370346 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H13NO2 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N SMILES: CC(C)OC(=O)NC1=CC=CC=C1 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Propham RETENTION_TIME: None RETENTION_INDEX: 1428.8 PRECURSOR_MZ: 179.09396 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 178.08668400000002 NUM PEAKS: 4 93.05727 1.0 "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" 120.08067 0.28110377876761655 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" 137.04703 0.6101439390017424 179.09396 0.2754030792456191 "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C11H15NO3 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N SMILES: CC(C)OC1=CC=CC=C1OC(=O)NC AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Propoxur RETENTION_TIME: None RETENTION_INDEX: 1588.6 PRECURSOR_MZ: 166.07762 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 165.070344 NUM PEAKS: 2 110.03617 1.0 "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False" 152.08307 0.11632995188805319 "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C19H18ClN3O4 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N SMILES: COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Pyraclostrobin RETENTION_TIME: None RETENTION_INDEX: 2964.2 PRECURSOR_MZ: 387.39896 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 386.391684 NUM PEAKS: 2 132.0443 1.0 "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True" 164.0705 0.23821040320087175 "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H16ClNOS INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N SMILES: CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Thiobencarb RETENTION_TIME: None RETENTION_INDEX: 1957.0 PRECURSOR_MZ: 257.06329 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 256.056014 NUM PEAKS: 6 72.04432 0.5929045335426067 "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" 89.03851 0.1614245767415413 "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" 100.0756 1.0 "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True" 125.01517 0.4235410543437568 "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" 127.01216 0.13341118022531712 257.06329 0.1340559132429174 "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C11H15NO2 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N SMILES: CC(C)C1=CC=CC=C1OC(=O)NC AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Isoprocarb RETENTION_TIME: None RETENTION_INDEX: 1511.8 PRECURSOR_MZ: 162.06744 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 161.06016400000001 NUM PEAKS: 4 91.05419 0.1643406181642489 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 93.06985 0.11887193147785352 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 121.06469 1.0 "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True" 136.08818 0.2587468224712209 "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C9H10Cl2N2O2 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N SMILES: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Linuron RETENTION_TIME: None RETENTION_INDEX: 1954.1 PRECURSOR_MZ: 248.0112 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 247.003924 NUM PEAKS: 34 69.06981 0.429597513009656 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" 70.07766 0.16370099857900122 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" 71.08546 0.30060809879232425 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" 72.98389 0.10070869802286485 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" 83.08545 0.3575045155336436 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" 84.09332 0.17147977172565787 85.1011 0.5662371800068036 89.03851 0.14934378401372916 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 90.03379 0.16042909867384994 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" 96.98391 0.17962054967918406 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" 97.10112 0.1751497037103241 98.98093 0.11704810541579976 99.04396 0.11865270471285225 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" 108.98388 0.18314879748585064 "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" 111.11673 0.196697130497017 123.99477 0.5673512541301458 "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True" 125.00257 0.7076934162237737 "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False" 125.99178 0.24530969944247796 127.01214 0.23040584029802869 132.9605 0.6002860704014478 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" 133.01334 0.26527054056844107 134.9575 0.37286945448473724 158.96364 0.17669090886416403 "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False" 159.97142 1.0 "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" 160.9792 0.3223259622919165 "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False" 161.96841 0.6175594155544978 162.97624 0.13768168657519897 163.96542 0.12257032419695556 172.96663 0.1261259388741893 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" 186.95848 0.4502044201306543 187.96631 0.10867696076699292 "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" 188.95548 0.2970642622619169 248.0112 0.7190828842048815 "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False" 250.00818 0.4528794451245747 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C9H11BrN2O2 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Metobromuron RETENTION_TIME: None RETENTION_INDEX: 1843.9 PRECURSOR_MZ: 257.99976 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 256.992484 NUM PEAKS: 17 90.03382 0.3274161193908541 "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" 91.04161 0.8064018946724378 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" 116.93333 0.10693448908151358 "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br" 118.9313 0.11244330789518343 142.949 0.24868779860601298 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br" 144.94694 0.25042905947078464 168.95209 0.19387580398087417 169.95987 1.0 "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True" 170.95 0.3551972732852014 171.95775 0.9920195502862215 172.96568 0.15721563074658418 196.94698 0.38548335934092853 197.95477 0.11785504506582549 "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True" 198.94492 0.39930996776362654 199.95273 0.1183248374352836 257.99976 0.8012772632910602 "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False" 259.99765 0.785952286253879 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C9H11ClN2O2 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Monolinuron RETENTION_TIME: None RETENTION_INDEX: 1705.3 PRECURSOR_MZ: 214.05022 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 213.042944 NUM PEAKS: 13 72.98392 0.10535490417145596 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" 75.02291 0.14299648086462505 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" 90.03381 0.3275971793171094 "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" 98.99955 0.5958452378480302 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 100.99663 0.19381221750316877 125.00259 0.22193191289417227 "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False" 126.01041 1.0 "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True" 127.01817 0.21839547296601264 "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False" 128.00742 0.32852521232686793 152.99745 0.286286324801985 154.00523 0.10043379461164714 "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True" 214.05022 0.6355426972546021 "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False" 216.04733 0.2031319409071902 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C11H18N4O2 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Pirimicarb RETENTION_TIME: None RETENTION_INDEX: 1829.6 PRECURSOR_MZ: 238.1422 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 237.134924 NUM PEAKS: 3 72.04431 0.11150547642532231 "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" 166.09738 1.0 "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True" 238.1422 0.1533218087132717 "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C20H23NO3 INCHIKEY: CJPQIRJHIZUAQP-UHFFFAOYSA-N SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Benalaxyl RETENTION_TIME: None RETENTION_INDEX: 2388.6 PRECURSOR_MZ: 325.16748 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 324.160204 NUM PEAKS: 9 91.05426 0.22138271111950902 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" 148.11203 1.0 "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" 149.11537 0.1093025842571651 176.10707 0.25571026608033676 "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True" 204.10211 0.12276655701565245 "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True" 206.11768 0.21344870912053093 "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True" 207.12549 0.11449717796185789 "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False" 234.11256 0.1012714124651347 "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True" 266.15402 0.10359642405908875 "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C18H18ClNO5 INCHIKEY: BZMIHNKNQJJVRO-UHFFFAOYSA-N SMILES: CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Benzoximate RETENTION_TIME: None RETENTION_INDEX: 1925.6 PRECURSOR_MZ: 344.98682 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 343.97954400000003 NUM PEAKS: 6 140.97365 0.10227554773894681 "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2" 183.99214 0.3394309021913436 "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O" 185.98914 0.1020113493797883 199.01553 1.0 "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True" 200.01884 0.10184204428449267 201.01256 0.3140141716969388 "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C18H12Cl2N2O INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Boscalid RETENTION_TIME: None RETENTION_INDEX: 2830.2 PRECURSOR_MZ: 342.03207 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 341.024794 NUM PEAKS: 10 111.99476 0.3160822892636347 "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True" 113.99184 0.12400786728746356 139.98964 1.0 "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True" 141.98671 0.3051085037835564 166.06508 0.11609455578038365 "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True" 167.07283 0.14631701355122276 204.03365 0.1062940767850939 "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N" 307.06305 0.13979341011406635 "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True" 342.03207 0.4581508119249985 "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False" 344.02899 0.2984238654054973 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C20H18ClF3N2O6 INCHIKEY: JEDYYFXHPAIBGR-UHFFFAOYSA-N SMILES: CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Butafenacil RETENTION_TIME: None RETENTION_INDEX: 2741.7 PRECURSOR_MZ: 474.08041 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 473.073134 NUM PEAKS: 5 179.98451 0.37049869248193085 "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True" 181.98148 0.11965460952179899 "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2" 331.00891 1.0 "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True" 332.0123 0.13923764545821748 333.00571 0.32110895205296974 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C15H17ClN4 INCHIKEY: HZJKXKUJVSEEFU-UHFFFAOYSA-N SMILES: CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Myclobutanil RETENTION_TIME: None RETENTION_INDEX: 2197.7 PRECURSOR_MZ: 288.11359 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 287.106314 NUM PEAKS: 16 82.03995 0.1146431042219639 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" 125.0152 0.2626570540410046 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" 127.01221 0.10794490477356834 128.04938 0.16740667542899787 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" 137.0152 0.161972384205126 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 150.01045 0.5049080294895553 "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True" 152.03859 0.470306270279257 154.03566 0.10749242930383439 163.01825 0.1302588500595169 164.026 0.14877878559820573 "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True" 179.02441 1.0 179.06207 0.30353192723485456 "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True" 180.0277 0.1128520078818985 181.02135 0.3269512460383307 206.07307 0.10884834262370184 "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True" 245.05876 0.20821515796837928 "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H18N2O4 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Oxadixyl RETENTION_TIME: None RETENTION_INDEX: 2295.7 PRECURSOR_MZ: 278.12595 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 277.118674 NUM PEAKS: 12 77.03852 0.13491172110709232 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" 91.05418 0.43739512183683593 "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" 103.05415 0.13115067055422935 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 105.06986 0.3145969532611619 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" 117.06985 0.11243884402649401 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 118.0651 0.23552649889106986 "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" 120.05232 0.3526092775444884 131.07288 0.12458339540776286 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" 132.08066 1.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" 133.08403 0.1736467175870348 163.09906 0.29109583512344017 "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False" 233.09195 0.19269210401593476 "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C18H16F3NO4 INCHIKEY: IBSNKSODLGJUMQ-SDNWHVSQSA-N SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Picoxystrobin RETENTION_TIME: None RETENTION_INDEX: 2105.4 PRECURSOR_MZ: 367.1023 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 366.095024 NUM PEAKS: 14 103.05417 0.22464633654973182 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 115.05418 0.2668501365558012 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 117.06979 0.19116384963468105 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 129.03339 0.11717838827798473 "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O" 131.04907 0.16890527657544951 "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True" 145.06473 1.0 "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" 146.06805 0.13516674440333543 146.07242 0.2534622947443969 "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False" 172.0518 0.1254837592791993 173.05965 0.23370146495144556 "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True" 189.05454 0.15358406271761718 "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True" 204.07812 0.17790941376202443 "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False" 303.05005 0.411856858432362 "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False" 335.07614 0.4918770105411724 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C19H30O5 INCHIKEY: FIPWRIJSWJWJAI-UHFFFAOYSA-N SMILES: CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Piperonyl butoxide RETENTION_TIME: None RETENTION_INDEX: 2431.9 PRECURSOR_MZ: 338.20828 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 337.201004 NUM PEAKS: 8 118.07756 0.10336478021372518 119.08542 0.12974179826433763 "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True" 131.04904 0.1165863594791515 "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True" 147.08028 0.11549313272147553 "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True" 149.05957 0.21192795901079908 "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True" 161.05957 0.1329130154446775 "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True" 176.08305 1.0 "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False" 177.09068 0.28225707695843666 "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N SMILES: CCNC1=NC(=NC(=N1)OC)NC(C)(C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Terbumeton RETENTION_TIME: None RETENTION_INDEX: 1721.0 PRECURSOR_MZ: 225.15813 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 224.150854 NUM PEAKS: 9 111.05381 0.1320447030548559 "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O" 126.06599 0.15943206250305633 "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True" 141.06429 0.16287312391443048 154.07208 0.5409097402780192 "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True" 168.08786 0.19238015106006923 "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True" 169.09558 0.9703220582537293 170.09889 0.11011684736634435 210.13466 1.0 "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True" 211.13805 0.11438598953741325 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C23H22O6 INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Rotenone RETENTION_TIME: None RETENTION_INDEX: 3213.7 PRECURSOR_MZ: 394.1413 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 393.134024 NUM PEAKS: 6 95.08548 0.17374795332297266 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 177.05456 0.20310229603941682 "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True" 191.07013 0.5967481081795467 "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True" 192.07793 1.0 193.08139 0.10202417831586139 394.1413 0.18223996385450283 "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H14Cl2N2O INCHIKEY: PZBPKYOVPCNPJY-UHFFFAOYSA-N SMILES: C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Enilconazole RETENTION_TIME: None RETENTION_INDEX: 2158.3 PRECURSOR_MZ: 296.04837 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 295.041094 NUM PEAKS: 9 158.97618 0.20912055348292075 "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" 160.97324 0.127487536395986 171.98398 0.10908833040057844 172.95552 1.0 "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" 173.95883 0.14452908038919451 174.95252 0.6364357500451733 176.94954 0.1058126554053133 215.00235 0.44429322250835956 "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True" 216.9995 0.294384250540701 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C8H6N2OS2 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N SMILES: CSC(=O)C1=C2C(=CC=C1)N=NS2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Acibenzolar-S-methyl RETENTION_TIME: None RETENTION_INDEX: 1900.6 PRECURSOR_MZ: 189.06958 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 188.062304 NUM PEAKS: 10 106.9949 0.32495555626069583 "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True" 108.00269 0.11435555241654409 134.98975 0.3732292876138588 "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True" 135.9976 0.21920993697297164 138.9669 0.20580547659690668 "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2" 152.98254 0.3157339139594683 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2" 166.96188 0.2043447842424354 "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True" 180.97748 1.0 "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True" 181.98511 0.5385390995154208 182.97327 0.1311729769327013 SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C13H24N4O3S INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N SMILES: CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Bupirimate RETENTION_TIME: None RETENTION_INDEX: 2206.2 PRECURSOR_MZ: 316.15631 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 315.14903400000003 NUM PEAKS: 16 96.04433 0.15366304012116075 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" 108.01128 0.10772456244940092 "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" 109.076 0.14274641304448205 "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True" 138.10248 0.20519399265114055 "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True" 150.10251 0.22129058059273138 "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True" 164.08185 0.1503083914699053 "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True" 165.10226 0.13892422630218568 "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True" 166.09743 0.42540797354328513 "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True" 192.14941 0.12055548942972974 "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True" 193.14471 0.7284656972848622 "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4" 194.148 0.1070868985699378 208.14435 1.0 "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True" 209.14763 0.15107895970850824 230.05931 0.11174337376471542 "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True" 273.10129 0.694472245793799 "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True" 316.15631 0.22571482587758948 "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C16H23N3OS INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N SMILES: CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Buprofezin RETENTION_TIME: None RETENTION_INDEX: 2197.8 PRECURSOR_MZ: 305.15527 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 304.147994 NUM PEAKS: 22 77.03848 0.27626739122114724 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" 83.06027 0.47863662092123366 "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" 84.04433 0.18401959036586274 "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True" 91.05416 0.10705221948944793 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 100.02142 0.33851121881061874 "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True" 104.04937 0.5338234198085178 "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True" 105.0572 0.9634476667009103 "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False" 106.06498 0.6809277197986475 "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True" 107.07278 0.10091941572345667 "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False" 115.03233 0.313505427612032 "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True" 116.0527 0.15747427197080027 "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True" 119.03644 0.3339994722455549 131.07619 0.22633643237995096 140.1306 0.11622578020034526 157.07927 0.16554881426467893 "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True" 171.09488 0.44964013995564445 "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True" 172.10262 0.49321296704757644 "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False" 175.08643 1.0 "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True" 176.08974 0.11057296608069808 190.10986 0.15803959366936385 "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False" 248.09746 0.14830866786317864 249.10548 0.2649070487447703 "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H13NO2S INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N SMILES: CC1=C(SCCO1)C(=O)NC2=CC=CC=C2 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Carboxin RETENTION_TIME: None RETENTION_INDEX: 2221.0 PRECURSOR_MZ: 235.06619 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 234.05891400000002 NUM PEAKS: 4 86.98994 0.23275434394540162 "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True" 143.01614 1.0 "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True" 218.03969 0.14487252430858777 235.06619 0.43433546004682727 "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C13H18O5S INCHIKEY: IRCMYGHHKLLGHV-UHFFFAOYSA-N SMILES: CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Ethofumesate RETENTION_TIME: None RETENTION_INDEX: 1954.4 PRECURSOR_MZ: 286.08679 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 285.079514 NUM PEAKS: 13 79.05419 0.1392834489952906 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" 91.0542 0.1456948233889637 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 105.06984 0.29471655075385655 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 115.05416 0.14265948876449097 "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" 133.0647 0.3868381358475808 "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" 137.05962 0.565607729176301 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2" 161.0596 1.0 "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True" 162.06293 0.1395183569693118 163.07518 0.1571750863529426 "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True" 179.07016 0.3858738890199595 "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True" 207.1015 0.9146502804597079 "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True" 208.1048 0.1224932435932507 286.08679 0.294378369815484 "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False" SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C17H17N3OS INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N SMILES: CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3 AUTHORS: Price et al., RECETOX, Masaryk University (CZ) INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC COMPOUND_NAME: Fenamidone RETENTION_TIME: None RETENTION_INDEX: 2516.1 PRECURSOR_MZ: 311.10815 ADDUCT: [M]+ COLLISION_ENERGY: 70eV INSTRUMENT_TYPE: GC-EI-Orbitrap CHARGE: 1 PARENT_MASS: 310.10087400000003 NUM PEAKS: 10 77.03851 0.1341728006141734 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" 91.04161 0.14196713486951465 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" 103.05415 0.13231626786608644 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" 206.07457 0.2477103476704148 "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True" 210.11507 0.1254196447843151 237.10208 0.5638187350251782 "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True" 238.10997 0.737876380592742 239.11317 0.12354824276317873 268.09 1.0 "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True" 269.09351 0.15574634382295574